FABI ChemoAC Consortium PLS and Related Programs

This documentation introduces an internationally developed MATLAB toolbox containing essential algorithms such as MLR, PCA, PLS, and KPCR. These algorithms demonstrate exceptional utility in NIR spectroscopy analysis, with implementations featuring covariance matrix decomposition for PCA, iterative NIPALS algorithm for PLS regression, and kernel tricks for nonlinear KPCR modeling. The toolbox includes specialized programs developed by the FABI ChemoAC Consortium, particularly their PLS implementation which incorporates cross-validation routines and spectral preprocessing modules. Although these tools originate from international sources, their proven effectiveness in handling spectral data dimensionality reduction, quantitative analysis, and pattern recognition makes them indispensable for researchers working with NIR spectroscopy applications. The code architecture emphasizes modular design, allowing easy integration of custom preprocessing steps and validation methods for specific analytical requirements.